Stereochemical behavior of 77Se-1H spin-spin coupling constants in pyrazolyl-1,3-diselenanes and 1,2-diselenolane
Article first published online: 26 FEB 2012
Copyright © 2012 John Wiley & Sons, Ltd.
Magnetic Resonance in Chemistry
Volume 50, Issue 2, pages 169–173, February 2012
How to Cite
Rusakov, Y. Yu., Krivdin, L. B., Papernaya, L. K. and Shatrova, A. A. (2012), Stereochemical behavior of 77Se-1H spin-spin coupling constants in pyrazolyl-1,3-diselenanes and 1,2-diselenolane. Magn. Reson. Chem., 50: 169–173. doi: 10.1002/mrc.2863
- Issue published online: 8 MAR 2012
- Article first published online: 26 FEB 2012
- Manuscript Accepted: 31 OCT 2011
- Manuscript Received: 24 OCT 2011
- Russian Foundation for Basic Research. Grant Numbers: 11-03-00022a, 10-03-00256a
- 77Se-1H spin-spin coupling constants;
- stereochemical analysis;
Conformational study of five derivatives of 2-(pyrazol-4-yl)-1,3-diselenane together with related 1,2-diselenolane in respect to the stereochemical trends of geminal and vicinal 77Se-1H spin-spin coupling constants has been carried out by means of high-level theoretical calculations in combination with experiment. The marked dihedral angle dependences for both types of couplings accounted for the lone pair effect in the case of geminal coupling constants and the Karplus-type relationship for vicinal couplings have been established, which is of major importance for the stereochemical analysis of saturated selenium containing heterocycles. Copyright © 2012 John Wiley & Sons, Ltd.